Detailed information for compound 1426003

Basic information

Technical information
  • TDR Targets ID: 1426003
  • Name: 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1 -f][1,3,5]triazin-4-yl]sulfanyl]-N-[(1-methyl benzimidazol-2-yl)methyl]acetamide
  • MW: 475.523 | Formula: C23H21N7O3S
  • H donors: 2 H acceptors: 3 LogP: 1.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc(SCC(=O)NCc2nc3c(n2C)cccc3)n2c(n1)cc(=O)[nH]2
  • InChi: 1S/C23H21N7O3S/c1-29-17-6-4-3-5-16(17)25-19(29)12-24-21(32)13-34-23-27-22(14-7-9-15(33-2)10-8-14)26-18-11-20(31)28-30(18)23/h3-11H,12-13H2,1-2H3,(H,24,32)(H,28,31)
  • InChiKey: LLWGENZCSTUWTK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]thio]-N-[(1-methyl-2-benzimidazolyl)methyl]acetamide
  • 2-[[7-keto-2-(4-methoxyphenyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]thio]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
  • 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamide
  • G199-3387
  • NCGC00128873-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0788 0.2679
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.2091 0.7107
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0164 0.3701 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0788 0.0788
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0286 0.0972
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Trypanosoma cruzi homoserine kinase 0.0021 0 0.5
Brugia malayi hypothetical protein 0.0043 0.0574 0.195
Trypanosoma cruzi mevalonate kinase, putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0286 0.2277
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0788 0.0788
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.2091 0.7107
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0021 0 0.5
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0164 0.3701 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0574 1
Leishmania major phosphomevalonate kinase protein, putative 0.0021 0 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0995 0.7924
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0788 0.6278
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0286 0.0972
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0021 0 0.5
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0143 0.3151 0.5
Schistosoma mansoni hypothetical protein 0.007 0.1255 1
Echinococcus granulosus GPCR family 2 0.0032 0.0286 0.0286
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0286 0.0972
Leishmania major homoserine kinase, putative 0.0021 0 0.5
Brugia malayi MH2 domain containing protein 0.0135 0.2942 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0574 0.0574
Leishmania major mevalonate kinase, putative 0.0021 0 0.5
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Trypanosoma cruzi homoserine kinase 0.0021 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0574 0.4571
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.006 0.0995 0.3381
Giardia lamblia Mevalonate kinase 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0788 0.6278
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0286 0.0286
Trypanosoma cruzi galactokinase, putative 0.0021 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0286 0.0286
Entamoeba histolytica hypothetical protein 0.0043 0.0574 1
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.2942 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.2942 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0788 0.0788
Treponema pallidum hypothetical protein 0.0164 0.3701 0.5
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0152 0.3384 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0286 0.2277
Loa Loa (eye worm) hypothetical protein 0.0032 0.0286 0.0972
Trypanosoma brucei mevalonate kinase, putative 0.0021 0 0.5
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0164 0.3701 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0574 1
Entamoeba histolytica hypothetical protein 0.0043 0.0574 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0788 0.6278
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0286 0.0286
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0143 0.3151 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.2091 0.7107
Trypanosoma cruzi galactokinase, putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0286 0.2277
Leishmania major galactokinase-like protein 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0286 0.2277
Trypanosoma brucei homoserine kinase 0.0021 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1255 0.4267
Loa Loa (eye worm) hypothetical protein 0.007 0.1255 0.4267
Echinococcus multilocularis GPCR, family 2 0.0032 0.0286 0.0286
Onchocerca volvulus 0.006 0.0995 0.5
Trichomonas vaginalis galactokinase, putative 0.0021 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0788 0.0788
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.2091 0.7107
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0143 0.3151 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0286 0.0286
Schistosoma mansoni hypothetical protein 0.0043 0.0574 0.4571
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0788 0.2679
Toxoplasma gondii GHMP kinase, putative 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.005 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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